[molpro-user] proper input for use of pbe0x only
Garold Murdachaew
murda at sissa.it
Mon Jan 23 16:55:43 GMT 2006
I am wondering if someone could tell me the proper input for using the
exchange part only of pbe0 within molpro,
0.75*pbex + 0.25*(exact exchange)? Guided by the manual I have tried
variants on, e.g.:
exchange,0.25
df=[pbex]
dftfac=[0.75]
ks
but this did not work because apparently the variable dftfac can not be
set by the user.
Thanks in advance for your advice!
--Garold Murdachaew
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